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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/HCarb_HBond_Ligand/Scan_CC/Zoom/Scan_2Coord Scan_2Coord | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -2026.46936572; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Reactants/MEK MEK | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -232.468672159; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/Scan_CC/Zoom/Guess_FAIL Guess_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.76261001; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/Scan_Insertion Scan_Insertion | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.43179450; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/Carb_HBond_OEp_HL/Scan_CC Scan_CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.48762635; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS_H TS_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.37774690; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.37532322; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate/Scan2 Scan2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.39032282; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/Carb_Free_NoH Carb_Free_NoH | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.85448353; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/Alkoxide Alkoxide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1838.30517727; Eh |
Results 10441-10450 of 104079 (Search time: 0.008 seconds).
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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